3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-[2-(oxetan-3-yloxy)ethyl]-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide

C35H32F2N6O5 — CID 177169170

IUPAC3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-[2-(oxetan-3-yloxy)ethyl]-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)c4ccccc4)cc2)[C@H]2CN(CCOC4COC4)C[C@@H]23)cc1C#N
InChIInChI=1S/C35H32F2N6O5/c1-46-31-12-7-22(15-23(31)16-38)33(44)40-28-17-39-43-30-19-41(13-14-48-27-20-47-21-27)18-29(30)42(34(45)32(28)43)26-10-8-25(9-11-26)35(36,37)24-5-3-2-4-6-24/h2-12,15,17,27,29-30H,13-14,18-21H2,1H3,(H,40,44)/t29-,30-/m0/s1
InChIKeyHJAIXZMZVIPPJL-KYJUHHDHSA-N
MW654.67 g/mol
LogP4.46
Rot. Bonds10

About 3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-[2-(oxetan-3-yloxy)ethyl]-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide

3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-[2-(oxetan-3-yloxy)ethyl]-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide (PubChem CID 177169170) has the molecular formula C35H32F2N6O5 and a molecular weight of 654.67 g/mol. Its IUPAC name is 3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-[2-(oxetan-3-yloxy)ethyl]-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-[2-(oxetan-3-yloxy)ethyl]-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide
PubChem CID177169170
Molecular FormulaC35H32F2N6O5
Molecular Weight654.67 g/mol
Exact Mass654.24
IUPAC Name3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-[2-(oxetan-3-yloxy)ethyl]-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)c4ccccc4)cc2)[C@H]2CN(CCOC4COC4)C[C@@H]23)cc1C#N
InChIInChI=1S/C35H32F2N6O5/c1-46-31-12-7-22(15-23(31)16-38)33(44)40-28-17-39-43-30-19-41(13-14-48-27-20-47-21-27)18-29(30)42(34(45)32(28)43)26-10-8-25(9-11-26)35(36,37)24-5-3-2-4-6-24/h2-12,15,17,27,29-30H,13-14,18-21H2,1H3,(H,40,44)/t29-,30-/m0/s1
InChIKeyHJAIXZMZVIPPJL-KYJUHHDHSA-N
XLogP4.46
TPSA121.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.67
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-[2-(oxetan-3-yloxy)ethyl]-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide?
The IUPAC name of 3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-[2-(oxetan-3-yloxy)ethyl]-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide (CID 177169170) is 3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-[2-(oxetan-3-yloxy)ethyl]-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide.
What is the SMILES notation for 3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-[2-(oxetan-3-yloxy)ethyl]-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide?
The canonical SMILES for 3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-[2-(oxetan-3-yloxy)ethyl]-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)c4ccccc4)cc2)[C@H]2CN(CCOC4COC4)C[C@@H]23)cc1C#N.
What is the InChIKey of 3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-[2-(oxetan-3-yloxy)ethyl]-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide?
The InChIKey is HJAIXZMZVIPPJL-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H32F2N6O5/c1-46-31-12-7-22(15-23(31)16-38)33(44)40-28-17-39-43-30-19-41(13-14-48-27-20-47-21-27)18-29(30)42(34(45)32(28)43)26-10-8-25(9-11-26)35(36,37)24-5-3-2-4-6-24/h2-12,15,17,27,29-30H,13-14,18-21H2,1H3,(H,40,44)/t29-,30-/m0/s1.
What are the key properties of 3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-[2-(oxetan-3-yloxy)ethyl]-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide?
3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-[2-(oxetan-3-yloxy)ethyl]-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide has a molecular weight of 654.67 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-[2-(oxetan-3-yloxy)ethyl]-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide is sourced from PubChem (CID 177169170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).